Compound Detail
CHEMBL4105168
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COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4105168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SESOBGYEDLMWRH-WHLIDYPQSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
544.0
MW (Da)
5.64
ALogP
5
HBA
4
HBD
125.2
PSA (Ų)
0.32
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1131.98 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.09334 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 41.0 | % | Rattus norvegicus |
| T1/2 | 0.2833 | hr | Homo sapiens |
| T1/2 | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 16.0 | nM | 7.8 | Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mi... | 28687203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Rattus norvegicus | 5 |
| 28687203 | 10.1016/j.bmcl.2017.06.058 | ADMET | 2 |
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Coagulation factor XI | 1 |
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Plasma | 1 |
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Liver | 1 |
Data from ChEMBL 36 via Core Engine